sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate

C13H16F13N2NaO5S2 — CID 23662461

IUPACsodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate
SMILESCN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H17F13N2O5S2.Na/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24;/h27H,2-7H2,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyIPXGZIINYLGNBN-UHFFFAOYSA-M
MW614.38 g/mol
LogP-0.14
Rot. Bonds14

About sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate

sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate (PubChem CID 23662461) has the molecular formula C13H16F13N2NaO5S2 and a molecular weight of 614.38 g/mol. Its IUPAC name is sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate
PubChem CID23662461
Molecular FormulaC13H16F13N2NaO5S2
Molecular Weight614.38 g/mol
Exact Mass614.02
IUPAC Namesodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate
SMILESCN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H17F13N2O5S2.Na/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24;/h27H,2-7H2,1H3,(H,29,30,31);/q;+1/p-1
InChIKeyIPXGZIINYLGNBN-UHFFFAOYSA-M
XLogP-0.14
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate?
The IUPAC name of sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate (CID 23662461) is sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate is CN(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate?
The InChIKey is IPXGZIINYLGNBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17F13N2O5S2.Na/c1-28(6-3-7-34(29,30)31)5-2-4-27-35(32,33)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24;/h27H,2-7H2,1H3,(H,29,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate?
sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate has a molecular weight of 614.38 g/mol, XLogP of -0.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[methyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]amino]propane-1-sulfonate is sourced from PubChem (CID 23662461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).